Pyrvinium C26H28N3 structure – Flashcards

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 7.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 523.87 (Adapted Stein & Brown method)
 Melting Pt (deg C): 223.75 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.06E-011 (Modified Grain method)
 Subcooled liquid VP: 6.8E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.003116
 log Kow used: 7.14 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.16185 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.00E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.173E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 7.14 (KowWin est)
 Log Kaw used: -11.786 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 18.926
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5976
 Biowin2 (Non-Linear Model) : 0.1554
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9713 (months )
 Biowin4 (Primary Survey Model) : 2.8757 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3238
 Biowin6 (MITI Non-Linear Model): 0.0007
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -2.1996
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 9.07E-007 Pa (6.8E-009 mm Hg)
 Log Koa (Koawin est ): 18.926
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.31 
 Octanol/air (Koa) model: 2.07E+006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.992 
 Mackay model : 0.996 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 451.5839 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 459.1839 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 17.054 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 16.771 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 130.971 Min (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 65.486 Min (at 7E11 mol/cm3) [Trans-isomer]
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6.219E+007
 Log Koc: 7.794 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 4.614 (BCF = 4.111e+004)
 log Kow used: 7.14 (estimated)

 Volatilization from Water:
 Henry LC: 4E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.863E+010 hours (1.193E+009 days)
 Half-Life from Model Lake : 3.123E+011 hours (1.301E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 93.90 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.12 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.71e-005 0.451 1000 
 Water 1.26 1.44e+003 1000 
 Soil 42.7 2.88e+003 1000 
 Sediment 56 1.3e+004 0 
 Persistence Time: 6.14e+003 hr